PubChemLite - Nsc691696 (C27H30N4O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)O)O)C(=O)NCCN(CCNC(=O)C2=C(C(=CC=C2)O)O)CCNC(=O)C3=C(C(=CC=C3)O)O

InChI

InChI=1S/C27H30N4O9/c32-19-7-1-4-16(22(19)35)25(38)28-10-13-31(14-11-29-26(39)17-5-2-8-20(33)23(17)36)15-12-30-27(40)18-6-3-9-21(34)24(18)37/h1-9,32-37H,10-15H2,(H,28,38)(H,29,39)(H,30,40)

InChIKey

ZSTXLRNCUHUSRX-UHFFFAOYSA-N

Compound name

N-[2-[bis[2-[(2,3-dihydroxybenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxybenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	555.20858	225.2
[M+Na]+	577.19052	224.0
[M-H]-	553.19402	228.1
[M+NH4]+	572.23512	224.1
[M+K]+	593.16446	223.6
[M+H-H2O]+	537.19856	214.0
[M+HCOO]-	599.19950	240.7
[M+CH3COO]-	613.21515	256.1
[M+Na-2H]-	575.17597	257.9
[M]+	554.20075	224.5
[M]-	554.20185	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.20858

225.2

[M+Na]+

577.19052

224.0

[M-H]-

553.19402

228.1

[M+NH4]+

572.23512

224.1

[M+K]+

593.16446

223.6

[M+H-H2O]+

537.19856

214.0

[M+HCOO]-

599.19950

240.7

[M+CH3COO]-

613.21515

256.1

[M+Na-2H]-

575.17597

257.9

[M]+

554.20075

224.5

[M]-

554.20185

224.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc691696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe